6AYK

Crystal structure of TEM1 beta-lactamase mutant I263A in the presence of 1.2 MPa xenon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	60.645, 84.751, 95.971
Unit cell angles	90.00, 90.23, 90.00

Refinement procedure

Resolution	95.970 - 1.440
R-factor	0.1983
Rwork	0.197
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hvi
RMSD bond length	0.006
RMSD bond angle	1.051
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.970	95.970	1.460
High resolution limit [Å]	1.440	7.890	1.440
Rmerge	0.146	0.067	1.223
Rmeas	0.159	0.073	1.338
Rpim	0.061	0.028	0.534
Total number of observations	1138030
Number of reflections	174485	1130	8566
<I/σ(I)>	7.5
Completeness [%]	99.6	99.7	99.3
Redundancy	6.5	6.5	6.1
CC(1/2)	0.996	0.996	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	2% v/v Tacsimate, pH 6.0, 0.1 M Bis-Tris, pH 6.5, 20% w/v PEG3350